dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate

C28H29ClFN5O6 — CID 22270072

About dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate

dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate (PubChem CID 22270072) has the molecular formula C28H29ClFN5O6 and a molecular weight of 586.02 g/mol. Its IUPAC name is dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate
• PubChem CID: 22270072
• Molecular Formula: C28H29ClFN5O6
• Molecular Weight: 586.02 g/mol
• Exact Mass: 585.18
• IUPAC Name: dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate
• SMILES: COC(=O)C(C(=O)OC)N(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1
• InChI: InChI=1S/C28H29ClFN5O6/c1-35(25(27(37)39-2)28(38)40-3)10-4-5-24(36)34-22-12-18-21(13-23(22)41-14-16-6-7-16)31-15-32-26(18)33-17-8-9-20(30)19(29)11-17/h4-5,8-9,11-13,15-16,25H,6-7,10,14H2,1-3H3,(H,34,36)(H,31,32,33)/b5-4+
• InChIKey: RQOLADAUYPPAHI-SNAWJCMRSA-N
• XLogP: 4.10
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate?

The IUPAC name of dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate (CID 22270072) is dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate.

What is the SMILES notation for dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate?

The canonical SMILES for dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate is COC(=O)C(C(=O)OC)N(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC1CC1.

What is the InChIKey of dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate?

The InChIKey is RQOLADAUYPPAHI-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H29ClFN5O6/c1-35(25(27(37)39-2)28(38)40-3)10-4-5-24(36)34-22-12-18-21(13-23(22)41-14-16-6-7-16)31-15-32-26(18)33-17-8-9-20(30)19(29)11-17/h4-5,8-9,11-13,15-16,25H,6-7,10,14H2,1-3H3,(H,34,36)(H,31,32,33)/b5-4+.

What are the key properties of dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate?

dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate has a molecular weight of 586.02 g/mol, XLogP of 4.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]propanedioate is sourced from PubChem (CID 22270072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).